(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H31FO3 — CID 70556333

IUPAC(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H31FO3/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-24/h9,12,14-16,18,20,24H,4-8,10-11H2,1-3H3/t12?,14-,15+,16+,18?,20-,21-,22+/m1/s1
InChIKeyRMJVMCMOQFLXFN-KJCFVPGGSA-N
MW362.49 g/mol
LogP3.89
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70556333) has the molecular formula C22H31FO3 and a molecular weight of 362.49 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70556333
Molecular FormulaC22H31FO3
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H31FO3/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-24/h9,12,14-16,18,20,24H,4-8,10-11H2,1-3H3/t12?,14-,15+,16+,18?,20-,21-,22+/m1/s1
InChIKeyRMJVMCMOQFLXFN-KJCFVPGGSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70527419
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
(8S,9S,10R,13S,14S,17S)-16-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355718
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
[2-[(6S,10R,13S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 158520935
(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 102174752
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15858957
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70556333) is (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RMJVMCMOQFLXFN-KJCFVPGGSA-N. The full InChI is InChI=1S/C22H31FO3/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-21(17,2)15(14)5-7-22(16,3)20(12)19(26)11-24/h9,12,14-16,18,20,24H,4-8,10-11H2,1-3H3/t12?,14-,15+,16+,18?,20-,21-,22+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 362.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70556333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).